CID 90473619

Caryophyllene acetate

Structural Information

Molecular Formula
C17H28O2
SMILES
CC(=O)O[C@]12CCC[C@](C1)(CC[C@@H]3[C@@H]2CC3(C)C)C
InChI
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
InChIKey
SJDDHMSVZMBJPH-YQFWSFKMSA-N
Compound name
[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

280
Patents

264.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 167.4
[M+Na]+ 287.19814 171.6
[M-H]- 263.20164 171.8
[M+NH4]+ 282.24274 185.0
[M+K]+ 303.17208 171.8
[M+H-H2O]+ 247.20618 161.0
[M+HCOO]- 309.20712 178.9
[M+CH3COO]- 323.22277 203.9
[M+Na-2H]- 285.18359 171.2
[M]+ 264.20837 171.7
[M]- 264.20947 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe